1-({5-[1-(2-amino-2-methylpropyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

• ChemBase编号: 786701
• 分子式: C18H34N6O
• 平均质量: 350.50216
• 单一同位素质量: 350.27940974
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CC(N)(C)C)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)CC(N)(C)C
• InChI: InChI=1S/C18H34N6O/c1-18(2,19)13-24-8-4-5-14(11-24)17-21-20-16(22(17)3)12-23-9-6-15(25)7-10-23/h14-15,25H,4-13,19H2,1-3H3
• InChIKey: UOZHRSKBAGBCAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(2-amino-2-methylpropyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(2-amino-2-methylpropyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(2-amino-2-methylpropyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179252
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.2839594
• LogD (pH = 7.4): -3.4374402
• Log P: -0.8836111
• 摩尔折射率: 102.7395 cm^3
• 极化性: 39.308945 Å^3
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.3
• LOG S: -0.49
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 5